{4-[1-(piperidin-1-yl)ethyl]phenyl}boronic acid

• ChemBase ID: 307434
• Molecular Formular: C13H20BNO2
• Molecular Mass: 233.1144
• Monoisotopic Mass: 233.15870929
• SMILES: N1(C(c2ccc(B(O)O)cc2)C)CCCCC1
• Canonical SMILES: OB(c1ccc(cc1)C(N1CCCCC1)C)O
• InChI: InChI=1S/C13H20BNO2/c1-11(15-9-3-2-4-10-15)12-5-7-13(8-6-12)14(16)17/h5-8,11,16-17H,2-4,9-10H2,1H3
• InChIKey: AAVZQQFWPJUBCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[1-(piperidin-1-yl)ethyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[1-(piperidin-1-yl)ethyl]phenylboronic acid
• Synonyms: [4-(1-piperidin-1-ylethyl)phenyl]boronic acid

Database IDs

• CAS Number: 1287753-40-5
• MDL Number: MFCD08059977

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7512765
• LogD (pH = 7.4): 0.8894861
• Log P: 1.6923723
• Molar Refractivity: 65.707 cm^3
• Polarizability: 27.22895 Å^3
• Polar Surface Area: 43.7 Å^2